Compound information
- Natural Products
- ZC1685556
- Molecular Formula
- C12H9F5O3
- Molecular Weight
- 296.047185248 g/mol
- Structure
-
- IUPAC Name
- 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione
- InChI
- InChI=1S/C12H9F5O3/c1-20-8-4-2-7(3-5-8)9(18)6-10(19)11(13,14)12(15,16)17/h2-5H,6H2,1H3
- InChI Key
- LMNNOPVEPSVSHJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)C(F)(F)C(F)(F)F)cc1
- Source
- ZINC000100042039
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.637 |
| LogS | -4.189 | LogD | 2.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.002 |
| HIA | 0.971 | F20 % | 0.976 |
| F30 % | 0.943 | Caco-2 | -4.521 |
| MDCK | -4.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 23.985 |
| VD | 3.174 | Fu | 1.212 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.509 | CYP1A2 substrate | 0.478 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.668 | CYP2C9 inhibitor | 0.529 |
| CYP2C9 substrate | 0.26 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.331 | CYP2E1 substrate | 0.568 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.129 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 9.661 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.278 |
| FDAMDD | 0.715 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.632 | Eye Corrosion | 0.923 |
| Eye Irritation | 0.697 | Respiratory Toxicity | 0.816 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.157 | IGC50 | 3.815 |
| LC50FM | 5.597 | LC50DM | 6.881 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.475 | NR-AR-LBD | 0.383 |
| NR-AhR | 0.372 | NR-Aromatase | 0.1 |
| NR-ER | 0.802 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.591 | SR-ARE | 0.269 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.101 |
| SR-MMP | 0.871 | SR-p53 | 0.706 |
Similar covalent drugs
No similar covalent drugs found for this compound.